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New Capability in Modeling
Shrinking device sizes
and increasing computational power are leading to the possibility of
simulating real devices at the atomic level. To do so, the simultaneous
modeling of the interactions between metals, oxides, and covalently
bonded structures is required. The overall framework must be able to
properly describe the wide variety of atomic interactions (i.e.,
bonding) that will be present.
We are developing and
implementing techniques suited to this purpose for use in molecular
dynamics simulations. Currently, the following projects are active:
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1. Charge transfer in a
metal-oxide system
The inclusion of
charge transfer is crucial in the modeling of phenomena such as
oxidation and interfacial behavior. We have implemented the
Streitz-Mintmire potential for aluminum/alumina, and are working to
modify it to allow for the modeling of a copper-copper oxide system.
This work is supported by the National Science Foundation and is done
in collaboration with Professor
Simon Phillpot (University of Florida) and Professor
Judy Yang (University of Pittsburgh).
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2. Many body interaction with
charge transfer
In order to study
the heterogeneously integrated systems with life-size
atomic-level simulations of multi-component nanostructures in which
chemically diverse materials coexist and function together, we are
implementing the extended Tersoff-type potentials in which both the
effects
of charge transfer and three-body interactions are considered. This work is supported by the National Science
Foundation under Grant No. DMR-0426870 and is done in collaboration with Professor Simon Phillpot
(University of Florida). Any opinions, findings and conclusions or recomendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation (NSF). |
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